Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF108 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0447,-.5629,-.6747;-.8206,-1.6528,-.6887;-.6155,.5236,-1.329;.332,-.198,.638;1.3058,-.8674,-1.3425;-2.0679,1.0096,-.599;2.5453,-.5389,-.8512;5.3245,-2.2926,.8374;-3.2242,4.1395,-.2236;-2.8141,-1.0517,1.8588;3.5198,-.3216,-.4613;3.4407,.4319,.1421;-2.8631,1.2068,-.0511;-2.8544,2.2182,.1852;3.8668,-1.1307,.0895;-2.7603,.6537,.8207;-2.8606,3.6495,.5244;-3.4949,3.7902,1.2382;4.3608,-2.2704,.8839;4.0762,-3.0856,.4529;-2.5419,-.1457,2.0516;-1.5818,-.1989,2.1395;1.2629,-.8825,-2.3053; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141341/Gau-17589.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141341/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF108 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3917 1.4299 1.3924 1.4591 1.6966 1.3732 0.9639 0.9856 1.0719 0.9651 0.9653 0.9655 0.9686 1.0385 1.0387 1.0376 1.4709 1.4744 1.4838 0.9652 0.9651 0.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.6576 110.0598 111.6758 109.122 110.3766 107.9303 114.5831 124.5006 114.9585 113.6624 108.0566 109.8071 107.6445 108.3295 106.2912 109.0958 108.4731 104.5642 108.3718 109.05 104.686 108.27 107.3646 104.2853 104.5703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 20 12 2 1 22 20 12 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.8523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.8609 180.7123 180.1773 177.3343 180.8751 179.6837 180.2342 180.6078 179.0041 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 60.2619 -59.1673 -177.6158 -135.156 75.8569 105.1197 -43.8675 -14.0549 -163.0421 125.3292 10.2091 -25.0831 91.9108 125.2774 -117.7287 150.6292 37.1571 -92.0674 154.4605 81.8833 -165.2986 -162.6198 -49.8017 -80.7911 29.1713 163.311 -86.7266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 644.3400862178 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.82D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 64 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00095 0.00138 0.00201 0.00400 0.00470 0.01233 0.01530 0.01878 0.02089 0.02217 0.02622 0.02867 0.03165 0.03698 0.03858 0.04496 0.05007 0.05522 0.05612 0.05977 0.06476 0.06548 0.07705 0.08210 0.09327 0.09824 0.10814 0.11447 0.11795 0.12213 0.13483 0.13609 0.13881 0.14729 0.15280 0.15388 0.16011 0.16249 0.16626 0.17383 0.18170 0.20967 0.23155 0.27863 0.34874 0.35788 0.37814 0.40292 0.41911 0.43459 0.46428 0.48950 0.51928 0.54052 0.54391 0.54466 0.54604 0.54770 0.54947 0.55434 0.58739 0.97098 -5.61171864e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.65115 2.72943 2.67937 2.74064 3.18631 2.66935 1.82497 1.86714 2.00988 1.82802 1.82792 1.82700 1.83386 1.94518 1.94040 1.95161 2.88867 2.86808 2.86319 1.82808 1.82818 1.84033 1.88062 1.92090 1.96233 1.88500 1.93351 1.88029 2.05360 2.04870 1.96643 1.93061 1.89715 1.91755 1.89120 1.89990 1.83724 1.91738 1.93479 1.83688 1.94453 1.93563 1.83778 1.93228 1.94680 1.84231 1.76351 2.93056 3.11993 3.12788 3.16190 2.98834 3.14509 3.12559 3.13534 3.12509 3.11158 1.08378 -0.99076 -3.04617 -3.00073 1.00927 1.17708 -1.09611 -0.88120 3.12879 2.45568 0.44470 -0.11069 1.95697 2.18628 -2.02925 2.09477 0.06360 -2.10938 2.14264 1.42990 -2.81048 -2.85352 -0.81072 -1.95541 -0.02790 2.31769 -2.03799 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00005 -0.00001 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 0.00001 -0.00002 0.00003 -0.00008 -0.00006 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00011 -0.00004 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00004 0.00009 -0.00004 0.00001 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00007 0.00003 -0.00013 -0.00004 -0.00002 -0.00001 -0.00000 0.00004 0.00001 -0.00001 0.00003 -0.00006 0.00004 -0.00002 -0.00000 0.00011 -0.00005 -0.00008 -0.00008 0.00005 -0.00005 0.00007 -0.00003 0.00007 -0.00003 0.00015 0.00016 0.00002 -0.00005 0.00004 -0.00003 0.00006 0.00006 -0.00001 -0.00001 -0.00005 -0.00006 -0.00003 -0.00004 0.00000 -0.00004 -0.00007 -0.00011 -0.00001 0.00001 -0.00002 0.00002 -0.00009 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00009 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00004 0.00008 -0.00004 -0.00000 -0.00003 0.00004 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00006 0.00003 -0.00012 -0.00004 -0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00003 -0.00005 0.00003 -0.00001 -0.00006 0.00010 -0.00010 -0.00012 -0.00012 0.00002 -0.00008 0.00004 -0.00006 0.00004 -0.00006 0.00018 0.00019 0.00004 -0.00002 0.00008 0.00001 0.00002 0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00004 -0.00008 -0.00011 -0.00015 2.65114 2.72945 2.67936 2.74067 3.18623 2.66931 1.82497 1.86713 2.00990 1.82802 1.82792 1.82701 1.83386 1.94516 1.94039 1.95162 2.88869 2.86817 2.86314 1.82808 1.82818 1.84033 1.88062 1.92092 1.96232 1.88500 1.93348 1.88030 2.05358 2.04871 1.96639 1.93069 1.89710 1.91755 1.89117 1.89994 1.83723 1.91736 1.93479 1.83688 1.94453 1.93569 1.83781 1.93216 1.94676 1.84230 1.76350 2.93057 3.11995 3.12789 3.16188 2.98837 3.14504 3.12562 3.13533 3.12503 3.11168 1.08369 -0.99088 -3.04630 -3.00071 1.00919 1.17712 -1.09617 -0.88116 3.12874 2.45586 0.44489 -0.11065 1.95695 2.18635 -2.02924 2.09479 0.06364 -2.10942 2.14262 1.42987 -2.81051 -2.85353 -0.81073 -1.95545 -0.02798 2.31758 -2.03814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000594 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.284190e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4029 1.4444 1.4179 1.4503 1.6861 1.4126 0.9657 0.988 1.0636 0.9673 0.9673 0.9668 0.9704 1.0293 1.0268 1.0327 1.5286 1.5177 1.5151 0.9674 0.9674 0.9739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.7515 110.0593 112.4332 108.0023 110.7819 107.7328 117.6624 117.3817 112.6681 110.6159 108.6984 109.8676 108.3576 108.8563 105.2658 109.8575 110.8554 105.2453 111.4133 110.9034 105.297 110.7113 111.5432 105.5567 101.0416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 20 12 2 1 22 20 12 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 167.909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7588 179.2142 181.1635 171.2192 180.2004 179.0829 179.6418 179.0543 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 62.0962 -56.7664 -174.5328 -171.929 57.8269 67.4416 -62.8024 -50.4893 179.2667 140.6998 25.4796 -6.3421 112.1259 125.2645 -116.2675 120.0215 3.6442 -120.8587 122.764 81.9273 -161.0288 -163.4945 -46.4506 -112.0368 -1.5988 132.7939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0190306274 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0447,-.5629,-.6747;-.8206,-1.6528,-.6887;-.6155,.5237,-1.329;.332,-.198,.638;1.3058,-.8674,-1.3425;-2.0679,1.0096,-.599;2.5453,-.5389,-.8512;5.3245,-2.2926,.8374;-3.2242,4.1395,-.2236;-2.8141,-1.0517,1.8589;3.5198,-.3216,-.4613;3.4407,.4319,.142;-2.8631,1.2068,-.0511;-2.8544,2.2182,.1852;3.8668,-1.1307,.0895;-2.7603,.6537,.8207;-2.8606,3.6495,.5244;-3.4949,3.7902,1.2382;4.3608,-2.2704,.8839;4.0762,-3.0856,.4529;-2.5419,-.1457,2.0516;-1.5818,-.1989,2.1395;1.2629,-.8825,-2.3053; 0.000000 1.391705 0.000000 1.429949 2.277913 0.000000 1.392356 2.281402 2.299530 0.000000 1.459146 2.359248 2.372100 2.306228 0.000000 2.634703 2.941418 1.696582 2.957720 3.931653 0.000000 2.506886 3.549147 3.368691 2.689301 1.373164 4.872649 0.000000 5.757985 6.364034 6.921650 5.417750 4.788871 8.222875 3.694767 0.000000 5.744747 6.288398 4.593641 5.674828 6.844152 3.357717 7.454419 10.750789 0.000000 3.851077 3.290182 4.180699 3.481040 5.220809 3.293489 6.027505 8.295821 5.608367 0.000000 3.489966 4.545638 4.309143 3.374251 2.444622 5.745745 1.071886 2.971246 8.089539 6.784893 0.000000 3.631646 4.816045 4.315694 3.210333 2.906832 5.588096 1.652478 3.384619 7.635488 6.653622 0.968580 0.000000 3.460678 3.571478 2.674215 3.557718 4.832204 0.985642 5.739196 8.948343 2.959878 2.958253 6.576187 6.354148 0.000000 4.108405 4.459211 3.190127 4.024515 5.400227 1.641442 6.150792 9.363116 1.998782 3.673628 6.891983 6.543722 1.038708 0.000000 3.938855 4.780158 4.984046 3.696674 2.945956 6.346314 1.726756 2.008551 8.840618 6.911707 1.038454 1.620583 7.125712 7.509952 0.000000 3.403637 3.370537 3.039499 3.212734 4.850475 1.619202 5.689229 8.605007 3.668356 1.997252 6.483461 6.241966 1.037575 1.691343 6.902036 0.000000 5.255735 5.809195 4.271552 5.000926 6.422353 2.976448 6.975540 10.119442 0.965321 4.887157 7.579659 7.085533 2.509537 1.470880 8.264253 3.012090 0.000000 5.927693 6.363215 5.054865 5.559849 7.169407 3.625369 7.719488 10.721203 1.527125 4.928796 8.306747 7.783428 2.955551 1.997522 8.929186 3.248332 0.965226 0.000000 4.896238 5.449909 6.121105 4.537204 4.032163 7.367874 3.050417 0.965094 9.992326 7.342699 2.512860 2.949512 8.071571 8.526153 1.474440 7.698385 9.344694 9.928200 0.000000 4.887558 5.228288 6.181796 4.731934 3.977317 7.458363 3.245061 1.528064 10.293520 7.320518 2.963921 3.587985 8.175147 8.731309 1.999364 7.801031 9.668821 10.257468 0.965054 0.000000 3.781209 3.569791 3.948138 3.203258 5.181347 2.930052 5.870342 8.244080 4.899506 0.965462 6.564332 6.306456 2.520663 3.028102 6.774386 1.483841 4.103334 4.130519 7.316137 7.416123 0.000000 3.270747 3.269822 3.672416 2.432597 4.572751 3.032531 5.108149 7.333270 5.206138 1.524643 5.727653 5.441793 2.901114 3.358796 5.895643 1.963422 4.365108 4.515032 6.417366 6.571993 0.965588 0.000000 2.060356 2.747334 2.541422 3.161946 0.963868 4.193510 1.969017 5.325610 7.048964 5.830187 2.967952 3.529863 5.144953 5.724420 3.546431 5.321498 6.748991 7.551616 4.657749 4.514019 5.831160 5.321299 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3537,.0511,.7994;.1125,1.2102,1.5309;-.6929,-.8762,1.0984;.3364,.3344,-.5637;1.6535,-.5286,1.1213;-2.2511,-.3331,.7041;2.549,-.9952,.1907;5.6952,.1836,-1.3467;-4.7776,-2.1252,-.5918;-2.1084,2.7989,-.3047;3.2723,-1.3283,-.5268;2.8012,-1.5716,-1.3373;-3.0825,.0935,.3905;-3.5719,-.57,-.2413;3.9201,-.551,-.7604;-2.7939,.9291,-.1526;-4.2811,-1.4995,-1.1338;-4.9566,-1.0046,-1.6137;4.8357,.5514,-1.1069;5.0043,1.0669,-.3087;-2.3134,2.0957,-.9337;-1.4523,1.8221,-1.2742;1.6936,-.9944,1.9642; 1.3048073 0.3418528 0.3333163 -24.65435 -24.64503 -24.64104 -19.18609 -19.18582 -19.15980 -19.15957 -19.15819 -19.13466 -6.85725 -1.20714 -1.16363 -1.15782 -1.09133 -1.08934 -1.05006 -1.04709 -1.04285 -1.02001 -0.59593 -0.58610 -0.58469 -0.58389 -0.57801 -0.55816 -0.55786 -0.55699 -0.53692 -0.50840 -0.50359 -0.45841 -0.45212 -0.43127 -0.42917 -0.42446 -0.41538 -0.40570 -0.40004 -0.39554 -0.39018 -0.37317 -0.36998 -0.36051 -0.35700 -0.35100 -0.33440 -0.00881 0.00771 0.02251 0.02655 0.04250 0.06505 0.07922 0.08360 0.10790 0.10950 0.11605 0.12518 0.13201 0.13726 0.14098 0.14429 0.15556 0.15764 0.16140 0.16716 0.16936 0.17616 0.18262 0.18694 0.19732 0.20460 0.21154 0.21764 0.21849 0.22809 0.23561 0.24075 0.25068 0.25901 0.26821 0.27459 0.27986 0.28302 0.28344 0.28753 0.30005 0.30655 0.31810 0.33338 0.33814 0.34776 0.34932 0.35492 0.36401 0.36639 0.38341 0.42549 0.43164 0.46036 0.46847 0.47499 0.47986 0.49114 0.49621 0.50854 0.51176 0.52236 0.52939 0.53933 0.53986 0.56809 0.58161 0.59663 0.60531 0.61376 0.62801 0.64542 0.66218 0.75581 0.87950 0.91198 0.91546 0.92015 0.92494 0.93301 0.95689 0.96831 0.97727 0.98776 1.00163 1.00604 1.01149 1.01937 1.03786 1.05077 1.07121 1.09514 1.10939 1.15904 1.16905 1.18731 1.19838 1.23592 1.24626 1.26187 1.26712 1.29643 1.29725 1.30862 1.31855 1.34773 1.36083 1.37300 1.38712 1.39934 1.41080 1.42626 1.42654 1.44122 1.44559 1.45111 1.46309 1.46546 1.48945 1.49734 1.50711 1.55523 1.58041 1.60832 1.61564 1.62059 1.63877 1.66545 1.67870 1.68660 1.73560 1.74226 1.82288 1.84536 1.85693 1.88038 1.91952 1.95129 1.95826 1.96064 1.98078 1.99927 2.02164 2.03074 2.04489 2.05103 2.07525 2.12022 2.14476 2.21335 2.24735 2.26198 2.28553 2.32266 2.35405 2.39678 2.45816 2.52993 2.55683 2.56207 2.60428 2.61325 2.62750 2.64653 2.66051 2.74361 2.76451 2.79448 2.81747 2.81918 3.08723 3.09002 3.11700 3.13073 3.13485 3.15212 3.17866 3.18994 3.24556 3.26090 3.27493 3.28080 3.28574 3.28644 3.29478 3.30436 3.46255 3.49055 3.53173 3.64056 3.69658 3.70607 3.77078 3.79274 3.79836 3.81213 3.82593 3.82876 3.83374 3.84677 3.85238 3.86645 3.86917 3.88361 3.88888 3.90630 3.92322 3.96414 3.98450 4.09998 4.23690 4.26070 4.38670 4.63960 4.65600 4.94156 4.94835 4.96143 5.00370 5.05886 5.11247 5.26723 5.33337 5.35747 5.38233 5.53034 5.57596 5.57898 5.58226 5.68178 5.71095 5.79724 5.88222 6.27826 6.30527 6.37742 6.39634 6.41888 6.49051 6.53224 6.57554 6.60552 14.55628 49.83290 49.83597 49.87201 49.88196 49.89548 49.91858 66.83414 66.83592 66.83922 1-A. 1.6676 -2.8217 -3.8712 5.0724 56.8274 -47.6917 -56.4028 5.4354 1.0724 0.5284 72.5831 -31.9360 -40.6471 5.4354 1.0724 0.5284 80.6243 11.9852 -4.2046 -26.6041 -62.2923 -84.8424 15.6079 -20.3837 -1.3586 3.1233 408.3401 -391.7829 -370.8218 482.8332 0.0483 22.0515 10.2356 14.3253 -7.1200 -394.6610 -426.4984 -157.2241 96.0021 -21.5729 -33.6571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1148,-.9287,-.8024;-1.1248,-1.7809,-1.2733;-.4633,.4201,-1.1837;-.0542,-.9821,.6132;1.1943,-1.2862,-1.3142;-1.8911,1.0654,-.561;2.3102,-.61,-.7733;5.4741,-1.8342,.5694;-2.7823,4.342,-.074;-3.1104,-.9619,1.9559;3.1659,-.1238,-.3701;2.8704,.5797,.2295;-2.6973,1.306,-.043;-2.6298,2.2915,.2375;3.7278,-.7958,.1706;-2.6737,.7008,.7935;-2.5076,3.7591,.6473;-3.0978,3.9704,1.384;4.5866,-1.7749,.9498;4.2237,-2.6698,.8917;-2.4358,-.2697,1.9325;-1.6198,-.7101,1.6349;1.23,-1.2835,-2.2793; 0.000000 1.402929 0.000000 1.444353 2.299995 0.000000 1.417863 2.311510 2.315668 0.000000 1.450286 2.371583 2.382425 2.316523 0.000000 2.681503 3.032544 1.686125 2.990879 3.951877 0.000000 2.446026 3.663410 2.986967 2.766166 1.412561 4.528112 0.000000 5.825487 6.851498 6.588414 5.593756 4.707962 7.995744 3.648450 0.000000 5.952081 6.455704 4.689476 6.021703 7.002052 3.430371 7.137645 10.330929 0.000000 4.072178 3.878222 4.332880 3.338137 5.415588 3.454160 6.079099 8.739341 5.688533 0.000000 3.405546 4.687465 3.758876 3.474639 2.475934 5.198546 1.063582 3.022497 7.444015 6.745724 0.000000 3.500154 4.877739 3.624363 3.337642 2.945197 4.851080 1.653703 3.566745 6.797095 6.413001 0.970435 0.000000 3.498644 3.676372 2.660313 3.556958 4.845661 0.988048 5.411147 8.775414 3.037365 3.051091 6.043974 5.621516 0.000000 4.216189 4.596925 3.196200 4.182180 5.461779 1.639018 5.817566 9.099646 2.079696 3.710515 6.308177 5.760383 1.026815 0.000000 3.966020 5.157787 4.569186 3.812373 2.977251 5.964188 1.713148 2.070484 8.296886 7.069308 1.029343 1.621882 6.763524 7.067807 0.000000 3.427862 3.581835 2.978953 3.118656 4.832371 1.606285 5.386340 8.535932 3.744743 2.075127 6.011256 5.574004 1.032749 1.685630 6.603504 0.000000 5.459153 6.024282 4.322107 5.338387 6.557906 3.015892 6.657195 9.746664 0.967293 4.935873 6.949863 6.261425 2.555363 1.528617 7.736492 3.066262 0.000000 6.138407 6.635607 5.112608 5.863813 7.303044 3.698363 7.408187 10.384336 1.537395 4.965284 7.685972 6.960559 3.048837 2.086206 8.412932 3.349430 0.967378 0.000000 5.088133 6.128831 5.905214 4.720124 4.107659 7.232683 3.083513 0.967348 9.631555 7.804960 2.546880 3.001426 7.970825 8.313804 1.517722 7.672396 9.002455 9.604579 0.000000 4.972274 5.838141 5.985209 4.607254 3.994761 7.311214 3.267489 1.538010 9.959069 7.605152 3.032023 3.581806 8.036276 8.486011 2.068321 7.677528 9.311293 9.896424 0.967430 0.000000 3.647058 3.778820 3.751991 2.814233 4.975135 2.880427 5.473782 8.177528 5.041242 0.966809 6.058293 5.637158 2.540403 3.077354 6.432012 1.515138 4.229377 4.326325 7.248876 7.154924 0.000000 2.872839 3.138314 3.249553 1.889142 4.116828 2.836966 4.610313 7.261001 5.458602 1.545364 5.221823 4.878628 2.835693 3.461558 5.545114 1.951727 4.662321 4.914735 6.334295 6.208014 0.973860 0.000000 2.028674 2.608536 2.639997 3.179099 0.965731 4.267476 1.971955 5.141049 7.253173 6.072780 2.956015 3.529373 5.208710 5.832015 3.532556 5.349595 6.925441 7.730009 4.683556 4.575991 5.674944 4.875551 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3781,.9514,.5147;-.071,2.2721,.6641;-.5385,.0914,1.2262;.3536,.5812,-.8538;1.7337,.7699,.9972;-2.1428,.058,.7081;2.354,-.4728,.7397;5.6134,-1.3137,-.6677;-4.5114,-2.3956,1.0776;-2.4364,1.6466,-2.3449;2.8458,-1.3955,.5445;2.2098,-2.0079,.1418;-3.002,.0974,.222;-3.4295,-.8362,.2275;3.6178,-1.2467,-.1199;-2.7556,.3647,-.7446;-4.0467,-2.2345,.2447;-4.7185,-2.3326,-.4445;4.7786,-1.0466,-1.077;4.8878,-.1095,-1.2912;-2.1702,.7538,-2.0869;-1.2237,.8169,-1.8663;1.8339,1.0139,1.9262; 1.0808391 0.3680425 0.3421509 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.88D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 23 MxSgA2= 23. 1 6.56081718e-01 -1.11015015e+00 -1.52303021e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.007556428 -0.000361721 -0.004419562 -0.007253854 -0.008484108 -0.000238528 -0.003045039 0.005721105 -0.003572771 0.001216639 0.002891529 0.009985708 0.000839493 -0.000617497 -0.001939643 0.000486076 -0.000032892 -0.000391655 -0.000670323 -0.000097442 0.000989965 0.002952431 0.000403828 0.000606465 -0.000037132 0.001669076 -0.002421925 -0.001825419 -0.002388232 0.000045123 0.001286773 -0.000111581 -0.000006898 0.000091120 0.001601401 0.000594606 0.000179404 -0.000196873 -0.000075687 -0.000426965 -0.002371194 -0.000479703 -0.000863113 0.002179332 -0.001076926 -0.000170034 0.001344637 -0.001871766 0.000740603 0.001293308 0.000280883 -0.001043910 0.000477732 0.002837466 -0.000195728 -0.000415723 0.001149889 -0.001544595 -0.002774639 -0.000606622 -0.001147179 -0.000045303 0.000841241 0.004224665 0.000392196 0.000448371 -0.001350340 -0.000076939 -0.000678033 0.009985708 0.002604989 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.014486026911 -784.014486508933 -0.000000482022 -784.014486511348 -0.000000002415 -784.014486513529 -0.000000002181 -784.014486513646 -0.000000000117 -784.014486514 5 7.814031416802e+02 -3.136419598157e+03 9.263036098303e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21028S Wed Jun 28 14:15:13 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.037647 -0.455259 -0.457382 -0.451285 -0.883908 0.387134 0.607886 0.348697 0.346409 0.318863 -0.625283 0.354977 -0.661398 0.568467 0.550081 0.520276 -0.639550 0.343479 -0.637864 0.343656 -0.582524 0.325773 0.341106 1.00000 -24.65585 -24.65342 -24.64545 -19.19394 -19.19263 -19.15723 -19.15642 -19.15144 -19.13937 -6.86515 -1.20684 -1.16524 -1.16024 -1.09571 -1.09482 -1.04326 -1.04313 -1.03683 -1.02508 -0.59873 -0.59110 -0.58980 -0.58821 -0.58068 -0.55618 -0.55530 -0.55297 -0.53686 -0.50935 -0.50465 -0.45487 -0.45124 -0.43255 -0.42960 -0.42580 -0.41533 -0.40877 -0.40077 -0.39889 -0.39460 -0.37775 -0.37357 -0.35749 -0.35544 -0.34780 -0.33992 -0.00905 0.00944 0.02321 0.02546 0.04447 0.05969 0.07739 0.08770 0.10676 0.11007 0.12016 0.12391 0.13283 0.13532 0.14043 0.14389 0.15003 0.15680 0.16415 0.17144 0.17326 0.17604 0.18152 0.19588 0.19957 0.20292 0.20669 0.21255 0.21635 0.23037 0.23647 0.24582 0.25467 0.25632 0.25963 0.26808 0.27382 0.27543 0.28084 0.28705 0.30063 0.30251 0.30475 0.32372 0.32987 0.33191 0.34142 0.35275 0.35706 0.36588 0.39292 0.40198 0.43290 0.46349 0.47417 0.48232 0.48393 0.48842 0.49768 0.50414 0.50542 0.51525 0.52302 0.53007 0.54260 0.55530 0.55763 0.60027 0.61158 0.62434 0.63093 0.63599 0.65264 0.75582 0.89926 0.91112 0.91425 0.91607 0.93364 0.94535 0.95042 0.96513 0.98007 0.99938 1.00245 1.00501 1.01490 1.02484 1.03240 1.05548 1.06023 1.08963 1.09892 1.15372 1.18037 1.18725 1.19805 1.21468 1.24052 1.26479 1.27158 1.28818 1.29179 1.30376 1.31794 1.34138 1.35361 1.36914 1.37390 1.37862 1.38716 1.39971 1.41024 1.41889 1.42758 1.44349 1.45461 1.45580 1.47040 1.49286 1.51714 1.53516 1.58887 1.59407 1.60314 1.60900 1.63629 1.64373 1.67071 1.68887 1.71871 1.75728 1.81473 1.83922 1.86140 1.87297 1.89936 1.95334 1.96059 1.96243 1.96950 1.99940 2.02029 2.03626 2.04967 2.05084 2.10088 2.10862 2.17747 2.19907 2.22956 2.24933 2.27614 2.32449 2.36867 2.39669 2.46043 2.52360 2.55475 2.55792 2.56209 2.58717 2.62307 2.66249 2.68180 2.71823 2.75827 2.77869 2.79602 2.80054 3.09849 3.10177 3.11935 3.12180 3.13303 3.16791 3.18104 3.18677 3.24082 3.24965 3.25820 3.27525 3.27760 3.28144 3.28591 3.31724 3.47117 3.49732 3.51965 3.65595 3.67678 3.70351 3.76891 3.79542 3.80362 3.80673 3.81459 3.82263 3.83510 3.83779 3.84300 3.85271 3.85703 3.86668 3.88753 3.89193 3.91188 3.95919 3.96670 4.08304 4.21136 4.23198 4.36110 4.63424 4.64864 4.93825 4.94513 4.95806 5.00097 5.07115 5.09215 5.25907 5.33416 5.34657 5.36576 5.51540 5.57768 5.57843 5.59935 5.65575 5.68299 5.74770 5.82232 6.28391 6.28632 6.35688 6.39463 6.40969 6.49651 6.55225 6.60138 6.60671 14.52921 49.82278 49.83101 49.86422 49.87362 49.89071 49.92639 66.82451 66.82797 66.83327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.959310 -0.428435 -0.463081 -0.445012 -0.777332 0.386429 0.564987 0.345124 0.344357 0.337509 -0.617049 0.367153 -0.621728 0.559866 0.557491 0.513668 -0.648998 0.343173 -0.645977 0.342744 -0.652708 0.347021 0.331487 1.00000 2.83335343e-01 -2.53812394e+00 -1.75581052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7202 -6.4513 -0.4463 6.5067 47.9827 -51.1963 -53.7659 6.1918 0.7845 -7.9389 66.9758 -32.2031 -34.7727 6.1918 0.7845 -7.9389 58.4177 -37.4118 13.1907 -31.2618 -121.2762 -15.2488 -11.8136 16.8765 -10.9537 22.7896 167.4591 -616.8129 -406.7131 297.8915 -165.4825 21.6171 -45.3316 18.9844 -32.8366 -241.6620 -429.6475 -136.6977 -86.9071 15.6650 38.5700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0144865 6.332E-9 1.167E-5 29.4967822,-1.3605694,-28.1362127,-31.8013295,-8.5911837,-0.133283 C01 [X(B1F3H13O6)] 1.4397967 1.942741 0.8401925 -0.000011519 -0.000014659 0.000014088 0.000006301 -0.000009832 0.000008362 -0.000002868 0.000001979 -0.000002734 0.000005790 0.000001946 0.000007920 0.000026143 -0.000003324 0.000010518 -0.000003361 -0.000013667 -0.000007360 -0.000013793 -0.000012166 0.000004569 0.000003790 0.000009571 0.000022051 -0.000006023 -0.000004870 -0.000034945 -0.000000877 0.000006423 0.000001106 0.000019695 0.000003060 0.000009705 -0.000005475 0.000006021 0.000000959 0.000005480 -0.000001573 -0.000019577 -0.000008422 -0.000003296 -0.000014488 -0.000012398 0.000006436 0.000006279 0.000005155 -0.000002937 -0.000002251 -0.000001585 0.000000028 -0.000027481 -0.000009581 0.000002480 -0.000026042 0.000015549 0.000010940 0.000021332 -0.000004766 0.000011744 0.000019494 -0.000008482 0.000017818 -0.000000573 0.000001015 0.000004077 -0.000000147 0.000000233 -0.000016198 0.000009216 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1148,-.9287,-.8024;-1.1248,-1.7809,-1.2733;-.4633,.4201,-1.1837;-.0542,-.9821,.6132;1.1943,-1.2862,-1.3142;-1.8911,1.0654,-.561;2.3102,-.61,-.7733;5.4741,-1.8342,.5694;-2.7823,4.342,-.074;-3.1104,-.9619,1.9559;3.1659,-.1238,-.3701;2.8704,.5797,.2295;-2.6973,1.306,-.043;-2.6298,2.2915,.2375;3.7278,-.7958,.1706;-2.6737,.7008,.7935;-2.5076,3.7591,.6473;-3.0978,3.9704,1.384;4.5866,-1.7749,.9498;4.2237,-2.6698,.8917;-2.4358,-.2697,1.9325;-1.6198,-.7101,1.6349;1.23,-1.2835,-2.2793; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF108 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1148,-.9287,-.8024;-1.1248,-1.7809,-1.2733;-.4633,.4201,-1.1837;-.0542,-.9821,.6132;1.1943,-1.2862,-1.3142;-1.8911,1.0654,-.561;2.3102,-.61,-.7733;5.4741,-1.8342,.5694;-2.7823,4.342,-.074;-3.1104,-.9619,1.9559;3.1659,-.1238,-.3701;2.8704,.5797,.2295;-2.6973,1.306,-.043;-2.6298,2.2915,.2375;3.7278,-.7958,.1706;-2.6737,.7008,.7935;-2.5076,3.7591,.6473;-3.0978,3.9704,1.384;4.5866,-1.7749,.9498;4.2237,-2.6698,.8917;-2.4358,-.2697,1.9325;-1.6198,-.7101,1.6349;1.23,-1.2835,-2.2793; Optimization basicity/ CONF108 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF108/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4029 1.4444 1.4179 1.4503 1.6861 1.4126 0.9657 0.988 1.0636 0.9673 0.9673 0.9668 0.9704 1.0293 1.0268 1.0327 1.5286 1.5177 1.5151 0.9674 0.9674 0.9739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.7515 110.0593 112.4332 108.0023 110.7819 107.7328 117.6624 117.3817 112.6681 110.6159 108.6984 109.8676 108.3576 108.8563 105.2658 109.8575 110.8554 105.2453 111.4133 110.9034 105.297 110.7113 111.5432 105.5567 101.0416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 20 12 2 1 22 20 12 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7588 179.2142 181.1635 171.2192 180.2004 179.0829 179.6418 179.0543 178.2804 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 62.0962 -56.7664 -174.5328 -171.929 57.8269 67.4416 -62.8024 -50.4893 179.2667 140.6998 25.4796 -6.3421 112.1259 125.2645 -116.2675 120.0215 3.6442 -120.8587 122.764 81.9273 -161.0288 -163.4945 -46.4506 -112.0368 -1.5988 132.7939 -116.7681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00058 0.00065 0.00093 0.00207 0.00214 0.00273 0.00476 0.00765 0.01066 0.01122 0.01305 0.01388 0.01444 0.01641 0.01795 0.01921 0.02044 0.02212 0.02430 0.02632 0.02834 0.02878 0.02937 0.03125 0.03462 0.03619 0.03766 0.04224 0.04363 0.04467 0.05286 0.05373 0.07410 0.07889 0.07973 0.08250 0.08514 0.08738 0.08747 0.08816 0.09139 0.09342 0.13364 0.16914 0.18427 0.25475 0.25636 0.29333 0.30759 0.34605 0.35355 0.36045 0.38663 0.43458 0.48433 0.51134 0.51945 0.52010 0.52107 0.52148 0.52172 0.52220 0.73335 Angle between quadratic step and forces= 68.59 degrees. 1 2 0.00093176 0.00000048 0.00000024 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.65115 2.72943 2.67937 2.74064 3.18631 2.66935 1.82497 1.86714 2.00988 1.82802 1.82792 1.82700 1.83386 1.94518 1.94040 1.95161 2.88867 2.86808 2.86319 1.82808 1.82818 1.84033 1.88062 1.92090 1.96233 1.88500 1.93351 1.88029 2.05360 2.04870 1.96643 1.93061 1.89715 1.91755 1.89120 1.89990 1.83724 1.91738 1.93479 1.83688 1.94453 1.93563 1.83778 1.93228 1.94680 1.84231 1.76351 2.93056 3.11993 3.12788 3.16190 2.98834 3.14509 3.12559 3.13534 3.12509 3.11158 1.08378 -0.99076 -3.04617 -3.00073 1.00927 1.17708 -1.09611 -0.88120 3.12879 2.45568 0.44470 -0.11069 1.95697 2.18628 -2.02925 2.09477 0.06360 -2.10938 2.14264 1.42990 -2.81048 -2.85352 -0.81072 -1.95541 -0.02790 2.31769 -2.03799 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 -0.00005 0.00012 -0.00029 -0.00091 0.00001 -0.00000 0.00038 -0.00000 0.00001 0.00000 -0.00000 -0.00018 -0.00003 0.00006 0.00012 0.00067 -0.00028 0.00001 0.00000 0.00001 0.00003 0.00009 -0.00006 0.00002 -0.00007 -0.00001 0.00001 0.00005 -0.00003 0.00013 -0.00001 -0.00008 0.00003 0.00006 -0.00004 0.00005 -0.00015 0.00000 -0.00009 0.00016 -0.00001 -0.00046 -0.00012 -0.00002 0.00003 -0.00005 -0.00004 0.00002 -0.00017 0.00006 -0.00005 0.00001 -0.00019 -0.00043 0.00020 -0.00030 -0.00043 -0.00039 -0.00036 -0.00057 -0.00031 -0.00052 -0.00029 -0.00050 0.00103 0.00097 0.00020 0.00018 0.00035 0.00033 0.00001 0.00030 0.00003 0.00032 0.00022 0.00006 0.00027 0.00011 -0.00062 -0.00067 -0.00077 -0.00082 -0.00006 0.00003 -0.00005 0.00012 -0.00029 -0.00091 0.00001 -0.00000 0.00038 -0.00000 0.00001 0.00000 -0.00000 -0.00018 -0.00003 0.00006 0.00012 0.00067 -0.00028 0.00001 0.00000 0.00001 0.00003 0.00009 -0.00006 0.00002 -0.00007 -0.00001 0.00001 0.00005 -0.00003 0.00013 -0.00001 -0.00008 0.00003 0.00006 -0.00004 0.00005 -0.00015 0.00000 -0.00009 0.00016 -0.00001 -0.00046 -0.00012 -0.00002 0.00003 -0.00005 -0.00004 0.00002 -0.00017 0.00006 -0.00005 0.00001 -0.00019 -0.00043 0.00020 -0.00030 -0.00043 -0.00039 -0.00036 -0.00057 -0.00031 -0.00052 -0.00029 -0.00050 0.00103 0.00097 0.00020 0.00018 0.00035 0.00033 0.00001 0.00030 0.00003 0.00032 0.00022 0.00006 0.00027 0.00011 -0.00062 -0.00067 -0.00077 -0.00082 2.65109 2.72947 2.67932 2.74076 3.18603 2.66845 1.82498 1.86714 2.01026 1.82802 1.82792 1.82701 1.83386 1.94500 1.94037 1.95167 2.88879 2.86875 2.86292 1.82809 1.82818 1.84034 1.88065 1.92099 1.96227 1.88501 1.93344 1.88028 2.05361 2.04874 1.96640 1.93074 1.89714 1.91747 1.89123 1.89997 1.83720 1.91743 1.93464 1.83688 1.94444 1.93579 1.83777 1.93182 1.94668 1.84229 1.76354 2.93052 3.11989 3.12789 3.16173 2.98840 3.14504 3.12560 3.13515 3.12466 3.11178 1.08349 -0.99119 -3.04656 -3.00109 1.00870 1.17677 -1.09663 -0.88149 3.12830 2.45670 0.44567 -0.11049 1.95715 2.18662 -2.02892 2.09478 0.06390 -2.10936 2.14295 1.43012 -2.81042 -2.85325 -0.81061 -1.95603 -0.02857 2.31692 -2.03881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.003159 0.000932 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.137269e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 644.7046854631 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0191006652 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.402929 0.000000 1.444353 2.299995 0.000000 1.417863 2.311510 2.315668 0.000000 1.450286 2.371583 2.382425 2.316523 0.000000 2.681503 3.032544 1.686125 2.990879 3.951877 0.000000 2.446026 3.663410 2.986967 2.766166 1.412561 4.528112 0.000000 5.825487 6.851498 6.588414 5.593756 4.707962 7.995744 3.648450 0.000000 5.952081 6.455704 4.689476 6.021703 7.002052 3.430371 7.137645 10.330929 0.000000 4.072178 3.878222 4.332880 3.338137 5.415588 3.454160 6.079099 8.739341 5.688533 0.000000 3.405546 4.687465 3.758876 3.474639 2.475934 5.198546 1.063582 3.022497 7.444015 6.745724 0.000000 3.500154 4.877739 3.624363 3.337642 2.945197 4.851080 1.653703 3.566745 6.797095 6.413001 0.970435 0.000000 3.498644 3.676372 2.660313 3.556958 4.845661 0.988048 5.411147 8.775414 3.037365 3.051091 6.043974 5.621516 0.000000 4.216189 4.596925 3.196200 4.182180 5.461779 1.639018 5.817566 9.099646 2.079696 3.710515 6.308177 5.760383 1.026815 0.000000 3.966020 5.157787 4.569186 3.812373 2.977251 5.964188 1.713148 2.070484 8.296886 7.069308 1.029343 1.621882 6.763524 7.067807 0.000000 3.427862 3.581835 2.978953 3.118656 4.832371 1.606285 5.386340 8.535932 3.744743 2.075127 6.011256 5.574004 1.032749 1.685630 6.603504 0.000000 5.459153 6.024282 4.322107 5.338387 6.557906 3.015892 6.657195 9.746664 0.967293 4.935873 6.949863 6.261425 2.555363 1.528617 7.736492 3.066262 0.000000 6.138407 6.635607 5.112608 5.863813 7.303044 3.698363 7.408187 10.384336 1.537395 4.965284 7.685972 6.960559 3.048837 2.086206 8.412932 3.349430 0.967378 0.000000 5.088133 6.128831 5.905214 4.720124 4.107659 7.232683 3.083513 0.967348 9.631555 7.804960 2.546880 3.001426 7.970825 8.313804 1.517722 7.672396 9.002455 9.604579 0.000000 4.972274 5.838141 5.985209 4.607254 3.994761 7.311214 3.267489 1.538010 9.959069 7.605152 3.032023 3.581806 8.036276 8.486011 2.068321 7.677528 9.311293 9.896424 0.967430 0.000000 3.647058 3.778820 3.751991 2.814233 4.975135 2.880427 5.473782 8.177528 5.041242 0.966809 6.058293 5.637158 2.540403 3.077354 6.432012 1.515138 4.229377 4.326325 7.248876 7.154924 0.000000 2.872839 3.138314 3.249553 1.889142 4.116828 2.836966 4.610313 7.261001 5.458602 1.545364 5.221823 4.878628 2.835693 3.461558 5.545114 1.951727 4.662321 4.914735 6.334295 6.208014 0.973860 0.000000 2.028674 2.608536 2.639997 3.179099 0.965731 4.267476 1.971955 5.141049 7.253173 6.072780 2.956015 3.529373 5.208710 5.832015 3.532556 5.349595 6.925441 7.730009 4.683556 4.575991 5.674944 4.875551 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3781,.9514,.5147;-.071,2.2721,.6641;-.5385,.0914,1.2262;.3536,.5812,-.8538;1.7337,.7699,.9972;-2.1428,.058,.7081;2.354,-.4728,.7397;5.6134,-1.3137,-.6677;-4.5114,-2.3956,1.0776;-2.4364,1.6466,-2.3449;2.8458,-1.3955,.5445;2.2098,-2.0079,.1418;-3.002,.0974,.222;-3.4295,-.8362,.2275;3.6178,-1.2467,-.1199;-2.7556,.3647,-.7446;-4.0467,-2.2345,.2447;-4.7185,-2.3326,-.4445;4.7786,-1.0466,-1.077;4.8878,-.1095,-1.2912;-2.1702,.7538,-2.0869;-1.2237,.8169,-1.8663;1.8339,1.0139,1.9262; 1.0808391 0.3680425 0.3421509 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.88D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.014486513648 -784.014486514 1 7.814031905710e+02 -3.136419600293e+03 9.263035630757e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.77D+01 8.75D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.58D+00 1.57D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.94D-02 1.99D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 7.55D-05 8.28D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.23D-07 3.27D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.39D-10 1.08D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.10D-13 3.11D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.11D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.869 1.215 77.375 -1.585 -0.986 76.103 75.116 0.923 73.862 -0.687 -0.953 73.192 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3065.700S Wed Jun 28 14:21:43 2023 -24.65585 -24.65342 -24.64545 -19.19394 -19.19263 -19.15723 -19.15642 -19.15144 -19.13937 -6.86515 -1.20684 -1.16524 -1.16024 -1.09571 -1.09482 -1.04326 -1.04313 -1.03683 -1.02508 -0.59873 -0.59110 -0.58980 -0.58821 -0.58069 -0.55618 -0.55530 -0.55297 -0.53686 -0.50935 -0.50465 -0.45487 -0.45124 -0.43255 -0.42960 -0.42580 -0.41533 -0.40877 -0.40077 -0.39889 -0.39460 -0.37775 -0.37357 -0.35749 -0.35544 -0.34780 -0.33992 -0.00905 0.00944 0.02321 0.02546 0.04447 0.05969 0.07739 0.08770 0.10676 0.11007 0.12016 0.12391 0.13283 0.13532 0.14043 0.14389 0.15003 0.15680 0.16415 0.17144 0.17326 0.17604 0.18152 0.19588 0.19957 0.20292 0.20669 0.21255 0.21635 0.23037 0.23647 0.24582 0.25467 0.25632 0.25963 0.26808 0.27382 0.27543 0.28084 0.28705 0.30063 0.30251 0.30475 0.32372 0.32987 0.33191 0.34142 0.35275 0.35706 0.36588 0.39292 0.40198 0.43290 0.46349 0.47417 0.48232 0.48393 0.48842 0.49768 0.50414 0.50542 0.51525 0.52302 0.53007 0.54260 0.55530 0.55763 0.60027 0.61158 0.62434 0.63093 0.63599 0.65264 0.75582 0.89926 0.91112 0.91425 0.91607 0.93364 0.94535 0.95042 0.96513 0.98007 0.99938 1.00245 1.00501 1.01490 1.02484 1.03240 1.05548 1.06023 1.08963 1.09892 1.15372 1.18037 1.18725 1.19805 1.21468 1.24052 1.26479 1.27158 1.28818 1.29179 1.30376 1.31793 1.34138 1.35361 1.36914 1.37390 1.37862 1.38716 1.39971 1.41024 1.41889 1.42758 1.44349 1.45461 1.45580 1.47040 1.49286 1.51714 1.53516 1.58887 1.59407 1.60314 1.60900 1.63629 1.64373 1.67071 1.68887 1.71871 1.75728 1.81473 1.83922 1.86140 1.87297 1.89936 1.95334 1.96059 1.96243 1.96950 1.99940 2.02029 2.03626 2.04967 2.05084 2.10088 2.10862 2.17747 2.19907 2.22956 2.24933 2.27614 2.32449 2.36867 2.39669 2.46043 2.52360 2.55475 2.55792 2.56209 2.58717 2.62307 2.66249 2.68180 2.71823 2.75827 2.77869 2.79602 2.80054 3.09849 3.10177 3.11935 3.12180 3.13303 3.16791 3.18103 3.18677 3.24082 3.24965 3.25820 3.27525 3.27760 3.28144 3.28591 3.31724 3.47117 3.49732 3.51965 3.65595 3.67678 3.70351 3.76891 3.79542 3.80362 3.80673 3.81459 3.82263 3.83510 3.83779 3.84300 3.85271 3.85703 3.86668 3.88753 3.89193 3.91187 3.95918 3.96670 4.08304 4.21136 4.23198 4.36110 4.63424 4.64864 4.93825 4.94512 4.95806 5.00097 5.07115 5.09215 5.25907 5.33416 5.34657 5.36576 5.51540 5.57768 5.57843 5.59935 5.65575 5.68299 5.74770 5.82232 6.28391 6.28632 6.35688 6.39463 6.40968 6.49651 6.55225 6.60138 6.60671 14.52921 49.82278 49.83101 49.86422 49.87362 49.89071 49.92639 66.82451 66.82797 66.83327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.959312 -0.428435 -0.463081 -0.445012 -0.777333 0.386429 0.564987 0.345124 0.344358 0.337509 -0.617050 0.367154 -0.621728 0.559866 0.557491 0.513668 -0.648999 0.343174 -0.645977 0.342744 -0.652709 0.347021 0.331487 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.959312 -0.428435 -0.463081 -0.445012 -0.445846 0.872582 0.838236 0.038533 0.041891 0.031821 1.00000 2.83335208e-01 -2.53812307e+00 -1.75581635e-01 7.98688392e+01 1.21476262e+00 7.73753035e+01 -1.58483327e+00 -9.86056524e-01 7.61034425e+01 -8.7276 -0.0010 -0.0001 0.0009 10.8387 14.7021 15.7272 23.1341 28.2768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0144865 5.04E-9 1.168E-5 0.1708832 0.1901636 -783.8243229 -783.8233787 -783.8947417 29.4967807,-1.3605636,-28.1362171,-31.8013379,-8.591183,-0.1332851 C01 [X(B1F3H13O6)] 1.4397962 1.9427402 0.8401928 2.4821606 -0.0121888 -0.0366612 -0.1533401 2.3019832 0.0562305 -0.1280694 0.0008822 2.2310389 -1.037302 -0.3331336 -0.1687752 -0.2875013 -0.8590857 -0.1576888 -0.1394764 -0.142716 -0.6666363 -0.8997394 0.3330374 0.0715416 0.3657937 -1.2837449 0.0827559 0.0502685 0.1058788 -0.6593816 -0.7185687 0.0292467 0.0841653 0.0318094 -0.5808339 0.00392 0.1079201 0.0115969 -1.3372672 -1.7484985 -0.0577734 0.0632653 -0.0814064 -0.965444 -0.2094128 0.0611699 -0.1751251 -0.8946463 0.8355482 -0.2661842 -0.2127576 -0.2116403 0.4728562 0.1307003 -0.2565481 0.166081 0.573039 1.4292158 0.5177817 0.5294938 0.6102738 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1148,-.9287,-.8024;-1.1248,-1.7809,-1.2733;-.4633,.4201,-1.1837;-.0542,-.9821,.6132;1.1943,-1.2862,-1.3142;-1.8911,1.0654,-.561;2.3102,-.61,-.7733;5.4741,-1.8342,.5694;-2.7823,4.342,-.074;-3.1104,-.9619,1.9559;3.1659,-.1238,-.3701;2.8704,.5797,.2295;-2.6973,1.306,-.043;-2.6298,2.2915,.2375;3.7278,-.7958,.1706;-2.6737,.7008,.7935;-2.5076,3.7591,.6473;-3.0978,3.9704,1.384;4.5866,-1.7749,.9498;4.2237,-2.6698,.8917;-2.4358,-.2697,1.9325;-1.6198,-.7101,1.6349;1.23,-1.2835,-2.2793; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1148,-.9287,-.8024;-1.1248,-1.7809,-1.2733;-.4633,.4201,-1.1837;-.0542,-.9821,.6132;1.1943,-1.2862,-1.3142;-1.8911,1.0654,-.561;2.3102,-.61,-.7733;5.4741,-1.8342,.5694;-2.7823,4.342,-.074;-3.1104,-.9619,1.9559;3.1659,-.1238,-.3701;2.8704,.5797,.2295;-2.6973,1.306,-.043;-2.6298,2.2915,.2375;3.7278,-.7958,.1706;-2.6737,.7008,.7935;-2.5076,3.7591,.6473;-3.0978,3.9704,1.384;4.5866,-1.7749,.9498;4.2237,-2.6698,.8917;-2.4358,-.2697,1.9325;-1.6198,-.7101,1.6349;1.23,-1.2835,-2.2793; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF108 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 644.7046854631 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0191006652 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402929 0.000000 1.444353 2.299995 0.000000 1.417863 2.311510 2.315668 0.000000 1.450286 2.371583 2.382425 2.316523 0.000000 2.681503 3.032544 1.686125 2.990879 3.951877 0.000000 2.446026 3.663410 2.986967 2.766166 1.412561 4.528112 0.000000 5.825487 6.851498 6.588414 5.593756 4.707962 7.995744 3.648450 0.000000 5.952081 6.455704 4.689476 6.021703 7.002052 3.430371 7.137645 10.330929 0.000000 4.072178 3.878222 4.332880 3.338137 5.415588 3.454160 6.079099 8.739341 5.688533 0.000000 3.405546 4.687465 3.758876 3.474639 2.475934 5.198546 1.063582 3.022497 7.444015 6.745724 0.000000 3.500154 4.877739 3.624363 3.337642 2.945197 4.851080 1.653703 3.566745 6.797095 6.413001 0.970435 0.000000 3.498644 3.676372 2.660313 3.556958 4.845661 0.988048 5.411147 8.775414 3.037365 3.051091 6.043974 5.621516 0.000000 4.216189 4.596925 3.196200 4.182180 5.461779 1.639018 5.817566 9.099646 2.079696 3.710515 6.308177 5.760383 1.026815 0.000000 3.966020 5.157787 4.569186 3.812373 2.977251 5.964188 1.713148 2.070484 8.296886 7.069308 1.029343 1.621882 6.763524 7.067807 0.000000 3.427862 3.581835 2.978953 3.118656 4.832371 1.606285 5.386340 8.535932 3.744743 2.075127 6.011256 5.574004 1.032749 1.685630 6.603504 0.000000 5.459153 6.024282 4.322107 5.338387 6.557906 3.015892 6.657195 9.746664 0.967293 4.935873 6.949863 6.261425 2.555363 1.528617 7.736492 3.066262 0.000000 6.138407 6.635607 5.112608 5.863813 7.303044 3.698363 7.408187 10.384336 1.537395 4.965284 7.685972 6.960559 3.048837 2.086206 8.412932 3.349430 0.967378 0.000000 5.088133 6.128831 5.905214 4.720124 4.107659 7.232683 3.083513 0.967348 9.631555 7.804960 2.546880 3.001426 7.970825 8.313804 1.517722 7.672396 9.002455 9.604579 0.000000 4.972274 5.838141 5.985209 4.607254 3.994761 7.311214 3.267489 1.538010 9.959069 7.605152 3.032023 3.581806 8.036276 8.486011 2.068321 7.677528 9.311293 9.896424 0.967430 0.000000 3.647058 3.778820 3.751991 2.814233 4.975135 2.880427 5.473782 8.177528 5.041242 0.966809 6.058293 5.637158 2.540403 3.077354 6.432012 1.515138 4.229377 4.326325 7.248876 7.154924 0.000000 2.872839 3.138314 3.249553 1.889142 4.116828 2.836966 4.610313 7.261001 5.458602 1.545364 5.221823 4.878628 2.835693 3.461558 5.545114 1.951727 4.662321 4.914735 6.334295 6.208014 0.973860 0.000000 2.028674 2.608536 2.639997 3.179099 0.965731 4.267476 1.971955 5.141049 7.253173 6.072780 2.956015 3.529373 5.208710 5.832015 3.532556 5.349595 6.925441 7.730009 4.683556 4.575991 5.674944 4.875551 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3781,.9514,.5147;-.071,2.2721,.6641;-.5385,.0914,1.2262;.3536,.5812,-.8538;1.7337,.7699,.9972;-2.1428,.058,.7081;2.354,-.4728,.7397;5.6134,-1.3137,-.6677;-4.5114,-2.3956,1.0776;-2.4364,1.6466,-2.3449;2.8458,-1.3955,.5445;2.2098,-2.0079,.1418;-3.002,.0974,.222;-3.4295,-.8362,.2275;3.6178,-1.2467,-.1199;-2.7556,.3647,-.7446;-4.0467,-2.2345,.2447;-4.7185,-2.3326,-.4445;4.7786,-1.0466,-1.077;4.8878,-.1095,-1.2912;-2.1702,.7538,-2.0869;-1.2237,.8169,-1.8663;1.8339,1.0139,1.9262; 1.0808391 0.3680425 0.3421509 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.88D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.014486513629 -784.014486514 1 7.814031213687e+02 -3.136419578195e+03 9.263036101803e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT64.500S Wed Jun 28 14:21:51 2023 -24.65585 -24.65342 -24.64545 -19.19394 -19.19263 -19.15722 -19.15642 -19.15144 -19.13937 -6.86515 -1.20684 -1.16524 -1.16024 -1.09571 -1.09482 -1.04326 -1.04313 -1.03683 -1.02508 -0.59873 -0.59110 -0.58980 -0.58821 -0.58068 -0.55618 -0.55530 -0.55297 -0.53686 -0.50935 -0.50465 -0.45487 -0.45124 -0.43255 -0.42960 -0.42580 -0.41533 -0.40877 -0.40077 -0.39889 -0.39460 -0.37775 -0.37357 -0.35749 -0.35544 -0.34780 -0.33992 -0.00905 0.00944 0.02321 0.02546 0.04447 0.05969 0.07739 0.08770 0.10676 0.11007 0.12016 0.12391 0.13283 0.13532 0.14043 0.14389 0.15003 0.15680 0.16415 0.17144 0.17326 0.17604 0.18152 0.19588 0.19957 0.20292 0.20669 0.21255 0.21635 0.23037 0.23647 0.24582 0.25467 0.25632 0.25963 0.26808 0.27382 0.27543 0.28084 0.28705 0.30063 0.30251 0.30475 0.32372 0.32987 0.33191 0.34142 0.35275 0.35706 0.36588 0.39292 0.40198 0.43290 0.46349 0.47417 0.48232 0.48393 0.48842 0.49768 0.50414 0.50542 0.51525 0.52302 0.53007 0.54260 0.55530 0.55763 0.60027 0.61158 0.62434 0.63093 0.63599 0.65264 0.75582 0.89926 0.91112 0.91425 0.91607 0.93364 0.94535 0.95042 0.96513 0.98007 0.99938 1.00245 1.00501 1.01490 1.02484 1.03240 1.05548 1.06023 1.08963 1.09892 1.15372 1.18037 1.18725 1.19805 1.21468 1.24052 1.26479 1.27159 1.28818 1.29179 1.30376 1.31794 1.34138 1.35361 1.36914 1.37390 1.37862 1.38716 1.39971 1.41024 1.41889 1.42758 1.44349 1.45461 1.45580 1.47040 1.49286 1.51714 1.53516 1.58887 1.59407 1.60314 1.60900 1.63629 1.64373 1.67071 1.68887 1.71871 1.75728 1.81473 1.83922 1.86140 1.87297 1.89936 1.95334 1.96059 1.96243 1.96950 1.99940 2.02029 2.03626 2.04967 2.05084 2.10088 2.10862 2.17747 2.19907 2.22956 2.24933 2.27614 2.32449 2.36867 2.39669 2.46043 2.52360 2.55475 2.55792 2.56209 2.58717 2.62307 2.66249 2.68180 2.71823 2.75827 2.77869 2.79602 2.80054 3.09849 3.10177 3.11935 3.12180 3.13303 3.16791 3.18104 3.18677 3.24082 3.24965 3.25820 3.27525 3.27760 3.28144 3.28591 3.31724 3.47117 3.49732 3.51965 3.65595 3.67678 3.70351 3.76891 3.79542 3.80362 3.80673 3.81459 3.82263 3.83510 3.83779 3.84300 3.85271 3.85703 3.86668 3.88753 3.89193 3.91188 3.95919 3.96670 4.08304 4.21136 4.23198 4.36110 4.63424 4.64864 4.93825 4.94513 4.95806 5.00097 5.07115 5.09215 5.25907 5.33416 5.34657 5.36576 5.51540 5.57768 5.57843 5.59935 5.65575 5.68299 5.74770 5.82232 6.28391 6.28632 6.35688 6.39463 6.40969 6.49651 6.55225 6.60138 6.60671 14.52921 49.82278 49.83101 49.86422 49.87362 49.89071 49.92639 66.82451 66.82797 66.83327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.959310 -0.428435 -0.463080 -0.445012 -0.777332 0.386429 0.564987 0.345124 0.344357 0.337509 -0.617049 0.367153 -0.621727 0.559866 0.557491 0.513668 -0.648997 0.343173 -0.645977 0.342744 -0.652708 0.347021 0.331487 1.00000 0.7202 -6.4513 -0.4463 6.5067 47.9826 -51.1963 -53.7659 6.1918 0.7845 -7.9389 66.9758 -32.2031 -34.7727 6.1918 0.7845 -7.9389 58.4177 -37.4118 13.1907 -31.2618 -121.2762 -15.2487 -11.8136 16.8765 -10.9537 22.7895 167.4580 -616.8131 -406.7132 297.8914 -165.4824 21.6170 -45.3315 18.9844 -32.8366 -241.6622 -429.6476 -136.6977 -86.9071 15.6650 38.5700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF108 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0144865 RMSD=7.164e-09 Dipole=1.4397967,1.9427414,0.8401923 Quadrupole=29.4967804,-1.3605711,-28.1362093,-31.8013256,-8.591186,-0.1332818 PG=C01 [X(B1F3H13O6)] 0 -0.1147532104 -0.9287291017 -0.8023527646 0 -1.1248046132 -1.7809298909 -1.2732657163 0 -0.4632874283 0.4200596575 -1.1837303834 0 -0.0542376804 -0.9820784686 0.6132132116 0 1.1942509721 -1.2862478944 -1.3142301371 0 -1.8911381327 1.0654326087 -0.561031672 0 2.3102452578 -0.610010857 -0.7733147838 0 5.4740532213 -1.8342387263 0.569358392 0 -2.7823308047 4.3420263587 -0.0740457099 0 -3.1103911382 -0.9618684092 1.9558507984 0 3.1659483035 -0.1238092625 -0.3700931961 0 2.8703901915 0.5796966167 0.2294645061 0 -2.6973469958 1.3060090608 -0.0429697055 0 -2.6297727375 2.2914646816 0.2374944233 0 3.7277696794 -0.7957802312 0.1706088637 0 -2.6736780653 0.7007878882 0.7935219174 0 -2.507580579 3.759052937 0.6472791787 0 -3.0978450574 3.9703595743 1.3839999414 0 4.5866347808 -1.7749137614 0.9497934942 0 4.2237041942 -2.6698058374 0.8917385289 0 -2.4358147073 -0.2696832789 1.932490054 0 -1.6198304658 -0.7101475652 1.6348928503 0 1.2299676848 -1.2835271965 -2.2792967862 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1148,-.9287,-.8024;-1.1248,-1.7809,-1.2733;-.4633,.4201,-1.1837;-.0542,-.9821,.6132;1.1943,-1.2862,-1.3142;-1.8911,1.0654,-.561;2.3102,-.61,-.7733;5.4741,-1.8342,.5694;-2.7823,4.342,-.074;-3.1104,-.9619,1.9559;3.1659,-.1238,-.3701;2.8704,.5797,.2295;-2.6973,1.306,-.043;-2.6298,2.2915,.2375;3.7278,-.7958,.1706;-2.6737,.7008,.7935;-2.5076,3.7591,.6473;-3.0978,3.9704,1.384;4.5866,-1.7749,.9498;4.2237,-2.6698,.8917;-2.4358,-.2697,1.9325;-1.6198,-.7101,1.6349;1.23,-1.2835,-2.2793; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF108 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 644.7046854631 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0191006652 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402929 0.000000 1.444353 2.299995 0.000000 1.417863 2.311510 2.315668 0.000000 1.450286 2.371583 2.382425 2.316523 0.000000 2.681503 3.032544 1.686125 2.990879 3.951877 0.000000 2.446026 3.663410 2.986967 2.766166 1.412561 4.528112 0.000000 5.825487 6.851498 6.588414 5.593756 4.707962 7.995744 3.648450 0.000000 5.952081 6.455704 4.689476 6.021703 7.002052 3.430371 7.137645 10.330929 0.000000 4.072178 3.878222 4.332880 3.338137 5.415588 3.454160 6.079099 8.739341 5.688533 0.000000 3.405546 4.687465 3.758876 3.474639 2.475934 5.198546 1.063582 3.022497 7.444015 6.745724 0.000000 3.500154 4.877739 3.624363 3.337642 2.945197 4.851080 1.653703 3.566745 6.797095 6.413001 0.970435 0.000000 3.498644 3.676372 2.660313 3.556958 4.845661 0.988048 5.411147 8.775414 3.037365 3.051091 6.043974 5.621516 0.000000 4.216189 4.596925 3.196200 4.182180 5.461779 1.639018 5.817566 9.099646 2.079696 3.710515 6.308177 5.760383 1.026815 0.000000 3.966020 5.157787 4.569186 3.812373 2.977251 5.964188 1.713148 2.070484 8.296886 7.069308 1.029343 1.621882 6.763524 7.067807 0.000000 3.427862 3.581835 2.978953 3.118656 4.832371 1.606285 5.386340 8.535932 3.744743 2.075127 6.011256 5.574004 1.032749 1.685630 6.603504 0.000000 5.459153 6.024282 4.322107 5.338387 6.557906 3.015892 6.657195 9.746664 0.967293 4.935873 6.949863 6.261425 2.555363 1.528617 7.736492 3.066262 0.000000 6.138407 6.635607 5.112608 5.863813 7.303044 3.698363 7.408187 10.384336 1.537395 4.965284 7.685972 6.960559 3.048837 2.086206 8.412932 3.349430 0.967378 0.000000 5.088133 6.128831 5.905214 4.720124 4.107659 7.232683 3.083513 0.967348 9.631555 7.804960 2.546880 3.001426 7.970825 8.313804 1.517722 7.672396 9.002455 9.604579 0.000000 4.972274 5.838141 5.985209 4.607254 3.994761 7.311214 3.267489 1.538010 9.959069 7.605152 3.032023 3.581806 8.036276 8.486011 2.068321 7.677528 9.311293 9.896424 0.967430 0.000000 3.647058 3.778820 3.751991 2.814233 4.975135 2.880427 5.473782 8.177528 5.041242 0.966809 6.058293 5.637158 2.540403 3.077354 6.432012 1.515138 4.229377 4.326325 7.248876 7.154924 0.000000 2.872839 3.138314 3.249553 1.889142 4.116828 2.836966 4.610313 7.261001 5.458602 1.545364 5.221823 4.878628 2.835693 3.461558 5.545114 1.951727 4.662321 4.914735 6.334295 6.208014 0.973860 0.000000 2.028674 2.608536 2.639997 3.179099 0.965731 4.267476 1.971955 5.141049 7.253173 6.072780 2.956015 3.529373 5.208710 5.832015 3.532556 5.349595 6.925441 7.730009 4.683556 4.575991 5.674944 4.875551 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3781,.9514,.5147;-.071,2.2721,.6641;-.5385,.0914,1.2262;.3536,.5812,-.8538;1.7337,.7699,.9972;-2.1428,.058,.7081;2.354,-.4728,.7397;5.6134,-1.3137,-.6677;-4.5114,-2.3956,1.0776;-2.4364,1.6466,-2.3449;2.8458,-1.3955,.5445;2.2098,-2.0079,.1418;-3.002,.0974,.222;-3.4295,-.8362,.2275;3.6178,-1.2467,-.1199;-2.7556,.3647,-.7446;-4.0467,-2.2345,.2447;-4.7185,-2.3326,-.4445;4.7786,-1.0466,-1.077;4.8878,-.1095,-1.2912;-2.1702,.7538,-2.0869;-1.2237,.8169,-1.8663;1.8339,1.0139,1.9262; 1.0808391 0.3680425 0.3421509 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.88D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.014486513629 -784.014486514 1 7.814031213687e+02 -3.136419578195e+03 9.263036101803e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT731.800S Wed Jun 28 14:23:36 2023 -24.65585 -24.65342 -24.64545 -19.19394 -19.19263 -19.15722 -19.15642 -19.15144 -19.13937 -6.86515 -1.20684 -1.16524 -1.16024 -1.09571 -1.09482 -1.04326 -1.04313 -1.03683 -1.02508 -0.59873 -0.59110 -0.58980 -0.58821 -0.58068 -0.55618 -0.55530 -0.55297 -0.53686 -0.50935 -0.50465 -0.45487 -0.45124 -0.43255 -0.42960 -0.42580 -0.41533 -0.40877 -0.40077 -0.39889 -0.39460 -0.37775 -0.37357 -0.35749 -0.35544 -0.34780 -0.33992 -0.00905 0.00944 0.02321 0.02546 0.04447 0.05969 0.07739 0.08770 0.10676 0.11007 0.12016 0.12391 0.13283 0.13532 0.14043 0.14389 0.15003 0.15680 0.16415 0.17144 0.17326 0.17604 0.18152 0.19588 0.19957 0.20292 0.20669 0.21255 0.21635 0.23037 0.23647 0.24582 0.25467 0.25632 0.25963 0.26808 0.27382 0.27543 0.28084 0.28705 0.30063 0.30251 0.30475 0.32372 0.32987 0.33191 0.34142 0.35275 0.35706 0.36588 0.39292 0.40198 0.43290 0.46349 0.47417 0.48232 0.48393 0.48842 0.49768 0.50414 0.50542 0.51525 0.52302 0.53007 0.54260 0.55530 0.55763 0.60027 0.61158 0.62434 0.63093 0.63599 0.65264 0.75582 0.89926 0.91112 0.91425 0.91607 0.93364 0.94535 0.95042 0.96513 0.98007 0.99938 1.00245 1.00501 1.01490 1.02484 1.03240 1.05548 1.06023 1.08963 1.09892 1.15372 1.18037 1.18725 1.19805 1.21468 1.24052 1.26479 1.27159 1.28818 1.29179 1.30376 1.31794 1.34138 1.35361 1.36914 1.37390 1.37862 1.38716 1.39971 1.41024 1.41889 1.42758 1.44349 1.45461 1.45580 1.47040 1.49286 1.51714 1.53516 1.58887 1.59407 1.60314 1.60900 1.63629 1.64373 1.67071 1.68887 1.71871 1.75728 1.81473 1.83922 1.86140 1.87297 1.89936 1.95334 1.96059 1.96243 1.96950 1.99940 2.02029 2.03626 2.04967 2.05084 2.10088 2.10862 2.17747 2.19907 2.22956 2.24933 2.27614 2.32449 2.36867 2.39669 2.46043 2.52360 2.55475 2.55792 2.56209 2.58717 2.62307 2.66249 2.68180 2.71823 2.75827 2.77869 2.79602 2.80054 3.09849 3.10177 3.11935 3.12180 3.13303 3.16791 3.18104 3.18677 3.24082 3.24965 3.25820 3.27525 3.27760 3.28144 3.28591 3.31724 3.47117 3.49732 3.51965 3.65595 3.67678 3.70351 3.76891 3.79542 3.80362 3.80673 3.81459 3.82263 3.83510 3.83779 3.84300 3.85271 3.85703 3.86668 3.88753 3.89193 3.91188 3.95919 3.96670 4.08304 4.21136 4.23198 4.36110 4.63424 4.64864 4.93825 4.94513 4.95806 5.00097 5.07115 5.09215 5.25907 5.33416 5.34657 5.36576 5.51540 5.57768 5.57843 5.59935 5.65575 5.68299 5.74770 5.82232 6.28391 6.28632 6.35688 6.39463 6.40969 6.49651 6.55225 6.60138 6.60671 14.52921 49.82278 49.83101 49.86422 49.87362 49.89071 49.92639 66.82451 66.82797 66.83327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.959310 -0.428435 -0.463080 -0.445012 -0.777332 0.386429 0.564987 0.345124 0.344357 0.337509 -0.617049 0.367153 -0.621727 0.559866 0.557491 0.513668 -0.648997 0.343173 -0.645977 0.342744 -0.652708 0.347021 0.331487 1.00000 0.7202 -6.4513 -0.4463 6.5067 47.9826 -51.1963 -53.7659 6.1918 0.7845 -7.9389 66.9758 -32.2031 -34.7727 6.1918 0.7845 -7.9389 58.4177 -37.4118 13.1907 -31.2618 -121.2762 -15.2487 -11.8136 16.8765 -10.9537 22.7895 167.4580 -616.8131 -406.7132 297.8914 -165.4824 21.6170 -45.3315 18.9844 -32.8366 -241.6622 -429.6476 -136.6977 -86.9071 15.6650 38.5700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF108 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0144865 RMSD=7.164e-09 Dipole=1.4397967,1.9427414,0.8401923 Quadrupole=29.4967804,-1.3605711,-28.1362093,-31.8013256,-8.591186,-0.1332818 PG=C01 [X(B1F3H13O6)] 0 -0.1147532104 -0.9287291017 -0.8023527646 0 -1.1248046132 -1.7809298909 -1.2732657163 0 -0.4632874283 0.4200596575 -1.1837303834 0 -0.0542376804 -0.9820784686 0.6132132116 0 1.1942509721 -1.2862478944 -1.3142301371 0 -1.8911381327 1.0654326087 -0.561031672 0 2.3102452578 -0.610010857 -0.7733147838 0 5.4740532213 -1.8342387263 0.569358392 0 -2.7823308047 4.3420263587 -0.0740457099 0 -3.1103911382 -0.9618684092 1.9558507984 0 3.1659483035 -0.1238092625 -0.3700931961 0 2.8703901915 0.5796966167 0.2294645061 0 -2.6973469958 1.3060090608 -0.0429697055 0 -2.6297727375 2.2914646816 0.2374944233 0 3.7277696794 -0.7957802312 0.1706088637 0 -2.6736780653 0.7007878882 0.7935219174 0 -2.507580579 3.759052937 0.6472791787 0 -3.0978450574 3.9703595743 1.3839999414 0 4.5866347808 -1.7749137614 0.9497934942 0 4.2237041942 -2.6698058374 0.8917385289 0 -2.4358147073 -0.2696832789 1.932490054 0 -1.6198304658 -0.7101475652 1.6348928503 0 1.2299676848 -1.2835271965 -2.2792967862 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1148,-.9287,-.8024;-1.1248,-1.7809,-1.2733;-.4633,.4201,-1.1837;-.0542,-.9821,.6132;1.1943,-1.2862,-1.3142;-1.8911,1.0654,-.561;2.3102,-.61,-.7733;5.4741,-1.8342,.5694;-2.7823,4.342,-.074;-3.1104,-.9619,1.9559;3.1659,-.1238,-.3701;2.8704,.5797,.2295;-2.6973,1.306,-.043;-2.6298,2.2915,.2375;3.7278,-.7958,.1706;-2.6737,.7008,.7935;-2.5076,3.7591,.6473;-3.0978,3.9704,1.384;4.5866,-1.7749,.9498;4.2237,-2.6698,.8917;-2.4358,-.2697,1.9325;-1.6198,-.7101,1.6349;1.23,-1.2835,-2.2793; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF108 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 644.7046854631 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0191006652 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402929 0.000000 1.444353 2.299995 0.000000 1.417863 2.311510 2.315668 0.000000 1.450286 2.371583 2.382425 2.316523 0.000000 2.681503 3.032544 1.686125 2.990879 3.951877 0.000000 2.446026 3.663410 2.986967 2.766166 1.412561 4.528112 0.000000 5.825487 6.851498 6.588414 5.593756 4.707962 7.995744 3.648450 0.000000 5.952081 6.455704 4.689476 6.021703 7.002052 3.430371 7.137645 10.330929 0.000000 4.072178 3.878222 4.332880 3.338137 5.415588 3.454160 6.079099 8.739341 5.688533 0.000000 3.405546 4.687465 3.758876 3.474639 2.475934 5.198546 1.063582 3.022497 7.444015 6.745724 0.000000 3.500154 4.877739 3.624363 3.337642 2.945197 4.851080 1.653703 3.566745 6.797095 6.413001 0.970435 0.000000 3.498644 3.676372 2.660313 3.556958 4.845661 0.988048 5.411147 8.775414 3.037365 3.051091 6.043974 5.621516 0.000000 4.216189 4.596925 3.196200 4.182180 5.461779 1.639018 5.817566 9.099646 2.079696 3.710515 6.308177 5.760383 1.026815 0.000000 3.966020 5.157787 4.569186 3.812373 2.977251 5.964188 1.713148 2.070484 8.296886 7.069308 1.029343 1.621882 6.763524 7.067807 0.000000 3.427862 3.581835 2.978953 3.118656 4.832371 1.606285 5.386340 8.535932 3.744743 2.075127 6.011256 5.574004 1.032749 1.685630 6.603504 0.000000 5.459153 6.024282 4.322107 5.338387 6.557906 3.015892 6.657195 9.746664 0.967293 4.935873 6.949863 6.261425 2.555363 1.528617 7.736492 3.066262 0.000000 6.138407 6.635607 5.112608 5.863813 7.303044 3.698363 7.408187 10.384336 1.537395 4.965284 7.685972 6.960559 3.048837 2.086206 8.412932 3.349430 0.967378 0.000000 5.088133 6.128831 5.905214 4.720124 4.107659 7.232683 3.083513 0.967348 9.631555 7.804960 2.546880 3.001426 7.970825 8.313804 1.517722 7.672396 9.002455 9.604579 0.000000 4.972274 5.838141 5.985209 4.607254 3.994761 7.311214 3.267489 1.538010 9.959069 7.605152 3.032023 3.581806 8.036276 8.486011 2.068321 7.677528 9.311293 9.896424 0.967430 0.000000 3.647058 3.778820 3.751991 2.814233 4.975135 2.880427 5.473782 8.177528 5.041242 0.966809 6.058293 5.637158 2.540403 3.077354 6.432012 1.515138 4.229377 4.326325 7.248876 7.154924 0.000000 2.872839 3.138314 3.249553 1.889142 4.116828 2.836966 4.610313 7.261001 5.458602 1.545364 5.221823 4.878628 2.835693 3.461558 5.545114 1.951727 4.662321 4.914735 6.334295 6.208014 0.973860 0.000000 2.028674 2.608536 2.639997 3.179099 0.965731 4.267476 1.971955 5.141049 7.253173 6.072780 2.956015 3.529373 5.208710 5.832015 3.532556 5.349595 6.925441 7.730009 4.683556 4.575991 5.674944 4.875551 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3781,.9514,.5147;-.071,2.2721,.6641;-.5385,.0914,1.2262;.3536,.5812,-.8538;1.7337,.7699,.9972;-2.1428,.058,.7081;2.354,-.4728,.7397;5.6134,-1.3137,-.6677;-4.5114,-2.3956,1.0776;-2.4364,1.6466,-2.3449;2.8458,-1.3955,.5445;2.2098,-2.0079,.1418;-3.002,.0974,.222;-3.4295,-.8362,.2275;3.6178,-1.2467,-.1199;-2.7556,.3647,-.7446;-4.0467,-2.2345,.2447;-4.7185,-2.3326,-.4445;4.7786,-1.0466,-1.077;4.8878,-.1095,-1.2912;-2.1702,.7538,-2.0869;-1.2237,.8169,-1.8663;1.8339,1.0139,1.9262; 1.0808391 0.3680425 0.3421509 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 7.69D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 535 535 535 535 535 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.019448012685 -784.036124528491 -0.016676515806 -784.053071016596 -0.016946488104 -784.053205856406 -0.000134839810 -784.053213819791 -0.000007963385 -784.053214628168 -0.000000808377 -784.053214650518 -0.000000022349 -784.053214658416 -0.000000007898 -784.053214658452 -0.000000000036 -784.053214658 9 7.812907800309e+02 -3.136584877450e+03 9.265425226284e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT959.500S Wed Jun 28 14:25:37 2023 -24.65408 -24.65154 -24.64341 -19.19338 -19.19200 -19.15693 -19.15612 -19.15114 -19.13770 -6.85493 -1.20306 -1.16236 -1.15706 -1.09458 -1.09376 -1.04218 -1.04205 -1.03562 -1.02256 -0.59664 -0.58972 -0.58865 -0.58666 -0.57848 -0.55503 -0.55412 -0.55150 -0.53379 -0.50634 -0.50167 -0.45411 -0.45070 -0.43200 -0.42880 -0.42460 -0.41455 -0.40881 -0.40091 -0.39811 -0.39378 -0.37700 -0.37256 -0.35778 -0.35572 -0.34796 -0.33942 -0.00982 0.00900 0.02281 0.02459 0.04331 0.05817 0.07547 0.08529 0.10486 0.10742 0.11816 0.11952 0.12949 0.13114 0.13672 0.14170 0.14703 0.15367 0.16111 0.16643 0.17116 0.17371 0.17900 0.19315 0.19405 0.19839 0.20007 0.20856 0.21210 0.22451 0.23148 0.23467 0.24204 0.24823 0.25360 0.26064 0.26535 0.26973 0.27654 0.27684 0.29184 0.29888 0.30177 0.30713 0.31145 0.32323 0.33079 0.34684 0.35215 0.35299 0.36982 0.37634 0.40099 0.42222 0.42513 0.43848 0.46093 0.46150 0.46615 0.47263 0.48557 0.48740 0.49662 0.49780 0.50990 0.51289 0.52433 0.53440 0.54547 0.55145 0.56252 0.56723 0.57958 0.59801 0.60674 0.61508 0.62591 0.63873 0.64265 0.65184 0.66886 0.68686 0.69102 0.69534 0.70783 0.71880 0.74152 0.76343 0.77294 0.78943 0.80476 0.81085 0.82131 0.82957 0.83618 0.84003 0.84406 0.85254 0.86200 0.88598 0.89494 0.91251 0.91737 0.93156 0.94320 0.96377 0.97672 0.98074 0.98659 0.99369 0.99985 1.00942 1.01671 1.01939 1.02586 1.03695 1.05188 1.06959 1.07770 1.08663 1.09585 1.10153 1.10796 1.11988 1.13515 1.15892 1.16569 1.17086 1.17822 1.18308 1.19450 1.19985 1.21497 1.22418 1.23905 1.24439 1.24739 1.26220 1.26893 1.27497 1.28700 1.30062 1.30590 1.30707 1.31762 1.32634 1.33533 1.34534 1.35636 1.36147 1.38450 1.39035 1.41187 1.42233 1.42968 1.44017 1.45382 1.45632 1.47139 1.48443 1.51097 1.51663 1.52038 1.53889 1.54685 1.55952 1.56329 1.57295 1.58147 1.59473 1.60105 1.61117 1.63696 1.64097 1.65262 1.66228 1.67367 1.68126 1.70026 1.73032 1.74264 1.75767 1.78691 1.79759 1.81356 1.85156 1.86545 1.90168 1.92069 1.94275 1.97640 1.99323 2.01679 2.05186 2.11017 2.18658 2.20671 2.23156 2.24244 2.25353 2.27258 2.30647 2.33499 2.45033 2.52748 2.53932 2.58527 2.65348 2.65611 2.66461 2.69625 2.70369 2.72996 2.73338 2.74963 2.76365 2.79466 2.80805 2.84617 2.88936 2.91653 2.94219 2.97315 3.01149 3.03757 3.10882 3.12332 3.13161 3.14214 3.15598 3.17668 3.20533 3.23204 3.24055 3.26032 3.27926 3.28049 3.29216 3.32109 3.32633 3.33627 3.36971 3.37924 3.38531 3.39099 3.43610 3.44845 3.45458 3.45761 3.46808 3.49322 3.49999 3.53634 3.56192 3.61127 3.64989 3.65909 3.70335 3.72365 3.79624 3.86331 3.91270 3.95040 3.95313 3.97582 3.97978 4.00953 4.01289 4.03082 4.04018 4.04515 4.09301 4.12962 4.15698 4.17063 4.21047 4.21591 4.21705 4.29140 4.32129 4.33168 4.35707 4.42002 4.52528 4.54280 4.55351 4.59250 4.61470 4.63011 4.65349 4.66484 4.66958 4.68881 4.72218 4.73115 4.73937 4.74282 4.75550 4.77954 4.79622 4.81831 4.84839 4.87494 4.88214 4.89087 4.91500 4.92887 4.94071 4.95112 4.98427 4.99763 5.04160 5.05628 5.05821 5.07795 5.08793 5.10934 5.12053 5.12341 5.13980 5.14981 5.15616 5.16180 5.20048 5.21049 5.21572 5.22900 5.26464 5.26707 5.27745 5.28948 5.29781 5.31079 5.37224 5.39398 5.39919 5.40488 5.41926 5.43466 5.44208 5.49202 5.49655 5.52158 5.57196 5.57513 5.58262 5.60464 5.60627 5.62595 5.63045 5.66014 5.66862 5.69944 5.71587 5.71645 5.73567 5.75378 5.81822 5.84525 5.89431 5.90494 5.92585 6.15458 6.37844 6.39643 6.44001 6.49899 6.52938 6.57502 6.64768 6.64877 6.65476 6.65745 6.68374 6.68403 6.68892 6.70748 6.72527 6.75277 6.79120 6.80001 6.81985 6.86712 6.88624 6.93119 6.93647 6.95197 6.96804 6.97034 6.99065 7.00532 7.02883 7.03541 7.07773 7.09417 7.13540 7.16158 7.21000 7.31946 7.35130 7.37096 7.43291 7.45056 7.66419 8.03064 8.05328 14.36148 14.36645 14.37679 14.37780 14.38382 14.38491 14.38932 14.39488 14.40028 14.40591 14.41091 14.42067 14.42980 14.44376 14.44679 14.47073 14.47996 14.54091 14.64077 14.64096 14.66129 14.67310 14.78796 14.82477 14.92055 14.92602 14.97008 15.04208 15.04388 15.04852 16.01370 19.33174 19.33502 19.34235 19.35752 19.38271 19.39583 19.40475 19.41831 19.45186 19.47979 19.53477 19.54893 19.56910 19.61578 19.63918 49.93595 49.94007 49.98650 50.00847 50.02805 50.15871 66.97452 67.05327 67.06730 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.313088 -0.462779 -0.501955 -0.503047 -1.072745 0.426768 0.739247 0.313906 0.313642 0.302856 -0.715153 0.315217 -0.765644 0.658848 0.658402 0.640859 -0.636563 0.311922 -0.631271 0.310716 -0.729027 0.406090 0.306623 1.00000 0.7178 -6.6003 -0.5016 6.6581 47.4353 -50.7390 -53.1750 5.7521 0.8202 -7.7208 66.2616 -31.9128 -34.3488 5.7521 0.8202 -7.7208 57.9568 -37.9750 12.5762 -30.2168 -120.9035 -16.2102 -11.7893 16.0178 -10.8026 22.4883 130.1574 -614.0636 -403.6912 281.9566 -162.4295 20.0963 -44.4753 19.9911 -31.5956 -240.3827 -424.1797 -136.2019 -83.7086 14.9967 37.0952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF108 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0532147 RMSD=7.515e-09 Dipole=1.4652879,1.98629,0.8771178 Quadrupole=29.4022141,-1.6449074,-27.7573068,-31.3470208,-8.4348236,-0.1175398 PG=C01 [X(B1F3H13O6)] 0 -0.1147532104 -0.9287291017 -0.8023527646 0 -1.1248046132 -1.7809298909 -1.2732657163 0 -0.4632874283 0.4200596575 -1.1837303834 0 -0.0542376804 -0.9820784686 0.6132132116 0 1.1942509721 -1.2862478944 -1.3142301371 0 -1.8911381327 1.0654326087 -0.561031672 0 2.3102452578 -0.610010857 -0.7733147838 0 5.4740532213 -1.8342387263 0.569358392 0 -2.7823308047 4.3420263587 -0.0740457099 0 -3.1103911382 -0.9618684092 1.9558507984 0 3.1659483035 -0.1238092625 -0.3700931961 0 2.8703901915 0.5796966167 0.2294645061 0 -2.6973469958 1.3060090608 -0.0429697055 0 -2.6297727375 2.2914646816 0.2374944233 0 3.7277696794 -0.7957802312 0.1706088637 0 -2.6736780653 0.7007878882 0.7935219174 0 -2.507580579 3.759052937 0.6472791787 0 -3.0978450574 3.9703595743 1.3839999414 0 4.5866347808 -1.7749137614 0.9497934942 0 4.2237041942 -2.6698058374 0.8917385289 0 -2.4358147073 -0.2696832789 1.932490054 0 -1.6198304658 -0.7101475652 1.6348928503 0 1.2299676848 -1.2835271965 -2.2792967862